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C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
Optimized 10
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C2C(=O)N1
C21H25NO3
MolWeight339.18
TPSA63.24
logP1.53
QED0.74
SAscore4.53
Similarity0.78
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CCC(=O)[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
C21H24O3
MolWeight324.17
TPSA51.21
logP2.25
QED0.68
SAscore4.56
Similarity0.74
C=C1C[C@H]2[C@@H](C)CC[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
C24H32O2
MolWeight352.24
TPSA34.14
logP3.54
QED0.58
SAscore4.99
Similarity0.73
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]3[C@@H]2CCNC(=O)C(C)C)[C@@]2(C)C=CC(=O)C=C12
C27H37NO3
MolWeight423.28
TPSA63.24
logP3.61
QED0.71
SAscore4.62
Similarity0.68
C=C1C[C@H]2[C@@H]3CCC(=O)[C@@](C)(CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12)C(C)=CC3=O
C24H28O3
MolWeight364.2
TPSA51.21
logP2.56
QED0.63
SAscore5.78
Similarity0.65
C=C1C[C@H]2C(=O)CC(=O)[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
C23H26O4
MolWeight366.18
TPSA68.28
logP1.87
QED0.61
SAscore5.1
Similarity0.65
C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]2C(=O)CC3=O)[C@@]2(C)C=CC(=O)C=C12
C23H26O4
MolWeight366.18
TPSA68.28
logP2.2
QED0.61
SAscore5.78
Similarity0.65
C=C1C[C@H]2[CH]C[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C2C1=O
C23H27O3
MolWeight351.2
TPSA51.21
logP2.41
QED0.61
SAscore4.97
Similarity0.62
C=C1C[C@H]2C(=O)CN(C(C)=O)[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
C24H29NO4
MolWeight395.21
TPSA71.52
logP1.79
QED0.63
SAscore5.13
Similarity0.61
C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)N12
C18H23NO2
MolWeight285.17
TPSA37.38
logP0.98
QED0.69
SAscore4.68
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)296.41
???
Molecular Refractivity (MR)86.146
???
Volume284
???
Density1.044
???
pKa7.162
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot0
???
nRing4
???
MaxRing17
???
nHet2
???
fChar0
???
nRig23
???
Flexibility0.0
???
Stereo Centers5
???
TPSA34.14
???
logS-4.277
???
logP4.03
???
Medicinal Chemistry
QED0.676
???
SAscore4.305
???
SCscore3.334
???
Fsp30.6
???
NPscore2.526
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.6
???
MDCK Permeability-2.2e-07
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.995%
???
VD2.162
???
BBB Penetration---
???
Fu9.238%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.83
???
T1/20.299
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.765
???
IGC501.205
???
LC50FM5.701
???
LC50DM10.092
???
Tox21 Pathway
NR-AR++
???
NR-AR-LBD++
???
NR-AhR---
???
NR-Aromatase--
???
NR-ER+++
???
NR-ER-LBD+
???
NR-PPAR-gamma---
???
SR-ARE+++
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???